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{
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{
"id": "jvasp-21251",
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"structure_string": "Ca2 Al8 O14\n1.0\n5.340173 -0.032617 1.282085\n1.206422 7.245787 2.774383\n-0.056926 -0.015375 7.851790\nCa Al O\n2 8 14\ndirect\n0.749999 0.801500 0.198499 Ca\n0.249999 0.198499 0.801501 Ca\n0.693321 0.247981 0.076421 Al\n0.806677 0.923578 0.752018 Al\n0.306677 0.752018 0.923579 Al\n0.193322 0.076421 0.247982 Al\n0.755581 0.560789 0.681244 Al\n0.744417 0.318754 0.439210 Al\n0.244418 0.439210 0.318755 Al\n0.255581 0.681244 0.560789 Al\n0.076321 0.941007 0.828292 O\n0.423678 0.171708 0.058993 O\n0.920353 0.749866 0.636794 O\n0.576321 0.828292 0.941007 O\n0.923678 0.058993 0.171707 O\n0.851608 0.371982 0.864123 O\n0.648390 0.135877 0.628017 O\n0.148391 0.628017 0.135877 O\n0.351608 0.864123 0.371982 O\n0.420353 0.636794 0.749867 O\n0.079645 0.250133 0.363205 O\n0.579645 0.363205 0.250133 O\n0.749999 0.531443 0.468556 O\n0.249999 0.468556 0.531444 O\n",
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{
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{
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"structure_string": "Ca2 Al4 Si2 O12\n1.0\n0.019980 0.000000 5.318751\n-4.654223 4.342904 1.324817\n-4.654223 -4.342904 1.324817\nCa Al Si O\n2 4 2 12\ndirect\n0.250001 0.311804 0.688196 Ca\n0.750001 0.688398 0.311601 Ca\n0.213809 0.813940 0.615168 Al\n0.286192 0.384832 0.186059 Al\n0.250001 0.911238 0.088761 Al\n0.750001 0.089790 0.910209 Al\n0.782079 0.194644 0.387056 Si\n0.717922 0.612943 0.805355 Si\n0.632302 0.804817 0.968989 O\n0.014439 0.327781 0.381189 O\n0.692888 0.096346 0.626494 O\n0.867699 0.031010 0.195182 O\n0.527004 0.372847 0.341464 O\n0.324502 0.899513 0.356727 O\n0.387202 0.178902 0.012938 O\n0.972997 0.658535 0.627152 O\n0.807113 0.373506 0.903653 O\n0.112799 0.987061 0.821098 O\n0.175499 0.643272 0.100486 O\n0.485562 0.618810 0.672218 O\n",
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{
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"updated_at": "2022-09-04T14:37:32.892451Z",
"structure_string": "Ca2 Al4 Si2 O12\n1.0\n0.015720 0.000000 5.307478\n-4.667894 4.341420 1.325676\n-4.667894 -4.341420 1.325676\nCa Al Si O\n2 4 2 12\ndirect\n0.240079 0.321256 0.693568 Ca\n0.740079 0.693568 0.321256 Ca\n0.210548 0.809151 0.612460 Al\n0.710549 0.612460 0.809151 Al\n0.261080 0.910861 0.088846 Al\n0.761080 0.088846 0.910861 Al\n0.281760 0.382543 0.188752 Si\n0.781760 0.188752 0.382543 Si\n0.623640 0.827491 0.975534 O\n0.012987 0.333390 0.358366 O\n0.700098 0.110052 0.626549 O\n0.874605 0.020083 0.200589 O\n0.512987 0.358366 0.333390 O\n0.322952 0.914228 0.358217 O\n0.374605 0.200589 0.020083 O\n0.972263 0.661034 0.607021 O\n0.822952 0.358217 0.914228 O\n0.123639 0.975534 0.827491 O\n0.200098 0.626549 0.110052 O\n0.472263 0.607021 0.661034 O\n",
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{
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"structure_string": "Ca4 Al8 Si4 O24\n1.0\n9.321242 0.000000 -2.670246\n0.000000 8.711026 0.000000\n0.006271 0.000000 5.312089\nCa Al Si O\n4 8 4 24\ndirect\n-0.000000 0.315061 0.250000 Ca\n0.500000 0.807654 0.250000 Ca\n-0.000000 0.692347 0.750000 Ca\n0.500000 0.184939 0.750000 Ca\n0.784170 0.597695 0.211624 Al\n0.215829 0.597695 0.288375 Al\n0.715829 0.902305 0.788375 Al\n0.284170 0.902305 0.711624 Al\n-0.000000 0.906543 0.250000 Al\n0.500000 0.411254 0.250000 Al\n-0.000000 0.088746 0.750000 Al\n0.500000 0.593458 0.750000 Al\n0.792347 0.402244 0.717040 Si\n0.207652 0.402244 0.782959 Si\n0.707652 0.097756 0.282959 Si\n0.292348 0.097756 0.217040 Si\n0.613929 0.407648 0.628324 O\n0.356525 0.984101 0.471208 O\n0.366587 0.728103 0.816324 O\n0.096411 0.927187 0.614036 O\n0.145075 0.472617 0.015858 O\n0.132252 0.236766 0.685144 O\n0.386071 0.407648 0.871675 O\n0.643475 0.984101 0.028791 O\n0.633412 0.728103 0.683675 O\n0.903588 0.927187 0.885963 O\n0.143475 0.515900 0.528791 O\n0.596411 0.572814 0.114035 O\n0.403589 0.572814 0.385964 O\n0.645075 0.027384 0.515858 O\n0.632252 0.263234 0.185143 O\n0.886071 0.092352 0.371675 O\n0.856525 0.515900 0.971208 O\n0.866587 0.771897 0.316324 O\n0.867747 0.236766 0.814856 O\n0.354925 0.027384 0.984141 O\n0.367747 0.263234 0.314856 O\n0.113929 0.092352 0.128325 O\n0.133413 0.771897 0.183675 O\n0.854925 0.472617 0.484141 O\n",
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"elements": [
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"formula_full": "Ca4 Al8 Si4 O24",
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{
"id": "jvasp-99237",
"created_at": "2022-09-04T14:35:42.745015Z",
"updated_at": "2022-09-04T14:35:42.745032Z",
"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.930471 4.442067 0.000000\n-2.930471 4.442067 0.000000\n0.000000 0.000000 13.231289\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.335752 0.335752 0.250000 Ca\n0.664249 0.664249 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.983050 0.983050 0.367198 Si\n0.016951 0.016951 0.632802 Si\n0.983050 0.983050 0.132802 Si\n0.016951 0.016951 0.867198 Si\n0.466739 0.466739 0.934650 H\n0.533262 0.533262 0.065350 H\n0.466739 0.466739 0.565350 H\n0.533262 0.533262 0.434650 H\n0.335849 0.335849 0.812847 H\n0.664152 0.664152 0.187154 H\n0.335849 0.335849 0.687154 H\n0.664152 0.664152 0.312847 H\n0.358047 0.358047 0.947399 O\n0.641954 0.641954 0.052601 O\n0.358047 0.358047 0.552601 O\n0.641954 0.641954 0.447399 O\n0.860155 0.860155 0.935746 O\n0.139845 0.139845 0.064254 O\n0.860155 0.860155 0.564254 O\n0.139845 0.139845 0.435746 O\n0.651583 0.112255 0.115728 O\n0.052212 0.052212 0.250000 O\n0.651583 0.112255 0.384272 O\n0.887746 0.348418 0.615728 O\n0.348418 0.887746 0.884272 O\n0.112255 0.651583 0.115728 O\n0.348418 0.887746 0.615728 O\n0.112255 0.651583 0.384272 O\n0.947788 0.947788 0.750000 O\n0.604165 0.604165 0.250000 O\n0.887746 0.348418 0.884272 O\n0.395836 0.395836 0.750000 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:28.363888Z",
"structure_string": "Ca2 Al4 O8\n1.0\n0.000000 5.608828 0.013589\n3.783215 0.000000 0.000000\n0.000000 -1.388366 -6.965495\nCa Al O\n2 4 8\ndirect\n0.731344 0.749999 0.428753 Ca\n0.268655 0.250000 0.571247 Ca\n0.846106 0.749999 0.870121 Al\n0.153893 0.250000 0.129878 Al\n0.344017 0.749999 0.887043 Al\n0.655982 0.250000 0.112956 Al\n0.943170 0.250000 0.307623 O\n0.857882 0.250000 0.928298 O\n0.458069 0.250000 0.304088 O\n0.643289 0.749999 0.074610 O\n0.541930 0.749999 0.695911 O\n0.142117 0.749999 0.071702 O\n0.356711 0.250000 0.925389 O\n0.056830 0.749999 0.692376 O\n",
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{
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{
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"structure_string": "Ca1 Al8 Cu4\n1.0\n4.782994 0.000000 1.974514\n2.391497 6.271701 0.987257\n-0.001679 -0.000000 6.784406\nCa Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.347220 0.652780 0.652781 Al\n0.000000 0.347220 0.652781 Al\n0.000000 0.652780 0.347220 Al\n0.652780 0.347220 0.347220 Al\n0.280011 0.219989 0.219989 Al\n0.500000 0.780011 0.219989 Al\n0.500000 0.219989 0.780011 Al\n0.719989 0.780011 0.780012 Al\n0.500000 -0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n-0.000000 0.000000 0.500000 Cu\n",
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],
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{
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"created_at": "2022-09-04T14:38:18.548430Z",
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"structure_string": "Ca2 Al4 B4 O14\n1.0\n4.789528 -0.005649 15.138763\n2.332962 4.182929 15.138763\n-0.009633 -0.005649 15.878337\nCa Al B O\n2 4 4 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.286102 0.286102 0.286101 Al\n0.786102 0.786102 0.786101 Al\n0.713899 0.713898 0.713898 Al\n0.213898 0.213898 0.213898 Al\n0.634470 0.634469 0.634469 B\n0.865531 0.865531 0.865530 B\n0.365531 0.365531 0.365530 B\n0.134469 0.134469 0.134469 B\n0.250000 0.250000 0.250000 O\n0.436475 0.097746 0.872059 O\n0.902254 0.127941 0.563525 O\n0.597747 0.936474 0.372059 O\n0.063526 0.627941 0.402253 O\n0.936475 0.372059 0.597746 O\n0.372060 0.597746 0.936474 O\n0.127941 0.563526 0.902253 O\n0.563526 0.902254 0.127940 O\n0.627941 0.402253 0.063525 O\n0.402254 0.063525 0.627940 O\n0.872060 0.436474 0.097746 O\n0.097746 0.872059 0.436474 O\n0.750001 0.750000 0.749999 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Al-B-Ca-O",
"density": 2.369088647152095,
"density_atomic": 0.07520190990908526,
"volume": 319.1408307184565,
"volume_molar": 8.00796252020782,
"formula_full": "Ca2 Al4 B4 O14",
"formula_reduced": "CaAl2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.669811307222222,
"spacegroup": 167
},
{
"id": "jvasp-14538",
"created_at": "2022-09-04T14:38:05.748382Z",
"updated_at": "2022-09-04T14:38:05.748409Z",
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"elements": [
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],
"chemical_system": "Al-Ca",
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"volume_molar": 12.93469913964611,
"formula_full": "Ca2 Al4",
"formula_reduced": "CaAl2",
"formula_anonymous": "AB2",
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"spacegroup": 227
}
]
}